MMsINC Database Search


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MMsINC code: MMs03919046

Type: Neutral
Formula: C₈H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1NN=N

InChI:

InChI=1/C8H16N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H2,9,11)(H,10,14)/t4-,5+,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4881 kcal/mol

Physical Properties
Molecular Weight: 248.239 g/mol	logS: 0.82224	SlogP: -2.53433	Reactive groups: 0

Topological Properties
Globularity: 0.346111	Sterimol/B1: 2.26392	Sterimol/B2: 2.37696	Sterimol/B3: 5.64967
Sterimol/B4: 8.2022	Sterimol/L: 11.6935

Surface and Volume Properties
Accessible surface: 450.545	Positive charged surface: 298.583	Negative charged surface: 151.962	Volume: 211.25
Hydrophobic surface: 202.497	Hydrophilic surface: 248.048

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.